3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate

C13H18F3NO2 — CID 91095431

IUPAC3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate
SMILESCNCC1CCC(C#CCOC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO2/c1-17-9-11-6-4-10(5-7-11)3-2-8-19-12(18)13(14,15)16/h10-11,17H,4-9H2,1H3
InChIKeyUDIOXWAYJHGQNB-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.12
Rot. Bonds3

About 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate

3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate (PubChem CID 91095431) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate
PubChem CID91095431
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate
SMILESCNCC1CCC(C#CCOC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO2/c1-17-9-11-6-4-10(5-7-11)3-2-8-19-12(18)13(14,15)16/h10-11,17H,4-9H2,1H3
InChIKeyUDIOXWAYJHGQNB-UHFFFAOYSA-N
XLogP2.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate (CID 91095431) is 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate is CNCC1CCC(C#CCOC(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate?
The InChIKey is UDIOXWAYJHGQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-17-9-11-6-4-10(5-7-11)3-2-8-19-12(18)13(14,15)16/h10-11,17H,4-9H2,1H3.
What are the key properties of 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate?
3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate has a molecular weight of 277.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylaminomethyl)cyclohexyl]prop-2-ynyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91095431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).